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Information card for entry 1554086
Preview
| Coordinates | 1554086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(2,2'-bithien-5-yl)-4-(4-fluorophenyl)-1H-1,2,3-triazole |
|---|---|
| Formula | C16 H10 F N3 S2 |
| Calculated formula | C16 H10 F N3 S2 |
| SMILES | s1cc(n2cc(nn2)c2ccc(F)cc2)cc1c1cccs1 |
| Title of publication | Structural Insight into Electrogenerated Chemiluminescence of Para-Substituted Aryl–Triazole–Thienyl Compounds |
| Authors of publication | Price, Jacquelyn T.; Li, Michelle S. M.; Brazeau, Allison L.; Tao, Danlei; Xiang, Guiming; Chen, Yanhua; McDonald, Robert; Jones, Nathan D.; Ding, Zhifeng |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 38 |
| Pages of publication | 21778 |
| a | 6.06 ± 0.002 Å |
| b | 7.962 ± 0.003 Å |
| c | 15.135 ± 0.005 Å |
| α | 97.682 ± 0.006° |
| β | 93.7 ± 0.005° |
| γ | 96.533 ± 0.006° |
| Cell volume | 716.6 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1452 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554086.cif |
| 236551 | 2019-11-24 | cif/ Adding structures of 1554086, 1554087, 1554088 via cif-deposit CGI script. |
1554086.cif |
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Users of the data should acknowledge the original authors of the
structural data.